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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Estrogen receptor' and Ligand = 'BDBM23451'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Estrogen receptor


(Homo sapiens (Human))
BDBM23451
PNG
(5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}....)
Show SMILES Oc1ccc2c(c1)oc1c2c(=O)oc2cc(O)ccc12
Show InChI InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
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antibodypedia
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KEGG
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PDB
Article
PubMed
n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay


Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM23451
PNG
(5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}....)
Show SMILES Oc1ccc2c(c1)oc1c2c(=O)oc2cc(O)ccc12
Show InChI InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
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UniProtKB/SwissProt

antibodypedia
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CHEMBL
KEGG
MMDB
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PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/a 75.7n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Binding affinity for human Estrogen receptor Alpha


J Med Chem 48: 3463-6 (2005)


Article DOI: 10.1021/jm0490538
BindingDB Entry DOI: 10.7270/Q2WS8V00
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM23451
PNG
(5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}....)
Show SMILES Oc1ccc2c(c1)oc1c2c(=O)oc2cc(O)ccc12
Show InChI InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 75.7n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Binding affinity for human Estrogen receptor Alpha


J Med Chem 48: 3463-6 (2005)


Article DOI: 10.1021/jm0490538
BindingDB Entry DOI: 10.7270/Q2WS8V00
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM23451
PNG
(5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}....)
Show SMILES Oc1ccc2c(c1)oc1c2c(=O)oc2cc(O)ccc12
Show InChI InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
US Patent
n/an/a 75.7n/an/an/an/an/an/a



University of Southern California

US Patent


Assay Description
The binding affinity and selectivity of candidate molecules yielded from database screening were determined by a fluorescent polarization competiti...


US Patent US8552057 (2013)


BindingDB Entry DOI: 10.7270/Q2CZ35TN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)